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Found 4 papers, 3 papers with code
FraGNNet: A Deep Probabilistic Model for Mass Spectrum Prediction
The process of identifying a compound from its mass spectrum is a critical step in the analysis of complex mixtures.
Unleashing the Strengths of Unlabeled Data in Pan-cancer Abdominal Organ Quantification: the FLARE22 Challenge
The best-performing algorithms successfully generalized to holdout external validation sets, achieving a median DSC of 89. 5\%, 90. 9\%, and 88. 3\% on North American, European, and Asian cohorts, respectively.
SELFIES and the future of molecular string representations
We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.
MassFormer: Tandem Mass Spectrum Prediction for Small Molecules using Graph Transformers
MassFormer outperforms competing approaches for spectrum prediction on multiple datasets, and is able to recover prior knowledge about the effect of collision energy on the spectrum.
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